A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
☆31Jun 20, 2026Updated last month
Alternatives and similar repositories for qha
Users that are interested in qha are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Semiemperical quasiharmonic thermal elasticity☆22Dec 10, 2025Updated 7 months ago
- Calculate thermodynamic properties of matter using phonon gas model (PGM)☆17Sep 6, 2023Updated 2 years ago
- Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community☆28Jun 19, 2026Updated last month
- A Julia wrapper for the spglib C-API☆24Jun 22, 2026Updated last month
- ☆26Mar 27, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆15Aug 16, 2019Updated 6 years ago
- ☆12Mar 16, 2021Updated 5 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 5 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- WanTiBEXOS code repository☆18Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated last month
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆143Updated this week
- ☆19Jul 25, 2022Updated 4 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum☆31Nov 7, 2025Updated 8 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Python modules for electron–phonon models☆39Updated this week
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- Ab Initio Energies☆10Updated this week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 6 months ago
- DMFT with CTQMC. The Dynamical Mean Field Theory (DMFT) with the continuous-time auxiliary-field Quantum Monte Carlo method with Julia 1.…☆20Aug 9, 2018Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Python Package for Band Unfolding of Plane-wave Based First-Principles Calculations☆29Updated this week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15May 18, 2026Updated 2 months ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 3 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- High performance Brillouin Zone Meshes☆11May 15, 2024Updated 2 years ago